(2-bromoethoxy)(3-hexadecanamido-2-methoxypropoxy)phosphinic acid

• ChemBase ID: 169906
• Molecular Formular: C22H45BrNO6P
• Molecular Mass: 530.473561
• Monoisotopic Mass: 529.2167868
• SMILES: P(=O)(OCC(CNC(=O)CCCCCCCCCCCCCCC)OC)(OCCBr)O
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(OCCBr)O)OC
• InChI: InChI=1S/C22H45BrNO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)24-19-21(28-2)20-30-31(26,27)29-18-17-23/h21H,3-20H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: SXNZFJCEFUIPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromoethoxy)(3-hexadecanamido-2-methoxypropoxy)phosphinic acid
• IUPAC Traditional name: 2-bromoethoxy(3-hexadecanamido-2-methoxypropoxy)phosphinic acid
• Synonyms: (±)-Phosphoric Acid Mono(2-bromoethyl), Mono[2-methoxy-3-[(1-oxohexadecyl)amino]propyl] Ester; rac-3-Hexadecanamido-2-methoxypropan-1-ol Phosphobromoethyl; rac-3-Hexadecanamido-2-methoxy-1-(2-bromoethoxyphosphoryl)propanol

Database IDs

• CAS Number: 146474-84-2
• PubChem SID: 162264038
• PubChem CID: 71317218

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 1.9133875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7495673
• LogD (pH = 7.4): 3.7243185
• Log P: 6.0123496
• Molar Refractivity: 128.4905 cm^3
• Polarizability: 51.03445 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 23

PROPERTIES

Physical Property

• Apperance: White Solid

DETAILS

Toronto Research Chemicals - H293510

Used in the preparation of bioactive phospholipid analogs.